Crystallography Open Database

Information card for entry 8102778

Preview

Coordinates	8102778.cif

Structure parameters

Chemical name	manganese(II) complex bearing nitronyl nitroxide radicals'
Formula	C30 H38 Cl2 Mn N8 O4
Calculated formula	C30 H38 Cl2 Mn N8 O4
SMILES	[Mn]12(Cl)(Cl)([O]=[N]3C(=N(=O)C(C3(C)C)(C)C)c3[n]1c1ccccc1n3C)[O]=[N]1C(=N(=O)C(C1(C)C)(C)C)c1n(c3ccccc3[n]21)C
Title of publication	Crystal structure of bis(2-{2'-[(l'-methyl)benzimidazolyl]}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide)manganese(II) dichloride, Mn(C15H19N4O2)2Cl2
Authors of publication	Tian-You Yang; Zhou-Qin Wang; Xian-Fang Zhao; Jing Tian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	521
a	11.8905 ± 0.0019 Å
b	10.7932 ± 0.0017 Å
c	13.463 ± 0.002 Å
α	90°
β	106.063 ± 0.002°
γ	90°
Cell volume	1660.3 ± 0.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102778.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102778.cif
13517	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102778 via cif-deposit CGI script.	8102778.cif